GENERAL INFO

Title: 000246276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl3N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2576.90912321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6164 0.0689 1.6823 3.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2579 -157.4253 -158.1484 -18.1347 4.2483 9.5010

JOB |

Energies

Energy Value Units
SCF Done: -2576.90912453 Eh
Zero-point correction 0.222153 Eh
Thermal correction to Energy 0.243468 Eh
Thermal correction to Enthalpy 0.244412 Eh
Thermal correction to Gibbs Free Energy 0.166735 Eh
Sum of electronic and zero-point Energies -2576.686972 Eh
Sum of electronic and thermal Energies -2576.665656 Eh
Sum of electronic and thermal Enthalpies -2576.664712 Eh
Sum of electronic and thermal Free Energies -2576.742390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5532 -1.1709 -1.3854 3.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1854 -166.3932 -148.0748 17.5252 -7.6723 0.4895

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